4JML

Crystal structure of the TolB(P201C)-ColicinE9 TBE peptide(A33C) complex.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-02-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	40.089, 81.420, 126.437
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.780 - 2.000
R-factor	0.1717
Rwork	0.169
R-free	0.22570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ivz
RMSD bond length	0.016
RMSD bond angle	1.760
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.800	2.120
High resolution limit [Å]	2.000	2.000
Rmerge	0.084	0.656
<I/σ(I)>		1.95
Completeness [%]	99.0	95.3
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	80mM calcium chloride, 24% PEG 5000MME, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K